|Molecular dynamics simulation overcoming the finite size effects of thermal conductivity of bulk silicon and silicon nanowires|
|Hou, Chaofeng; Xu, Ji; Ge, Wei; Li, Jinghai
|Source Publication||MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
|Abstract||Nonequilibrium molecular dynamics simulation has been a powerful tool for studying the thermophysical properties of bulk silicon and silicon nanowires. Nevertheless, usually limited by the capacity and capability of computational resources, the traditional longitudinal and transverse simulation sizes are evidently restricted in a narrow range much less than the experimental scales, which seriously hinders the exploration of the thermal properties. In this research, based on a powerful and efficient molecular dynamics (MD) simulation method, the computation of thermal conductivity beyond the known Casimir size limits is realized. The longitudinal dimensions of the simulations significantly exceed the micrometer scale. More importantly, the lateral characteristic sizes are much larger than 10 nanometers, explicitly comparable with the silicon nanowires fabricated and measured experimentally, whereas the traditional simulation size is several nanometers. The powerful virtual experimental measurement provided in our simulations achieves the direct prediction of the thermal conductivity of bulk silicon and real-scale silicon nanowires, and delineates the complete longitudinal size dependence of their thermal conductivities, especially at the elusive mesoscopic scale. Furthermore, the presented measurement paves an exciting and promising way to explore in depth the thermophysical properties of other bulk covalent solids and their low-dimensional structures, such as nanowires and nanosheets.|
|Keyword||Molecular Dynamics Simulation
|WOS Headings||Science & Technology
; Physical Sciences
|WOS Keyword||GRAPHICS PROCESSING UNITS
|WOS Research Area||Materials Science
|WOS Subject||Materials Science, Multidisciplinary
; Physics, Applied
|Funding Organization||Ministry of Finance(ZDYZ2008-2)
; National Natural Science Foundation of China (NSFC)(21106147
; Chinese Academy of Sciences (CAS)(XDA07080100)
; CAS Interdisciplinary Innovation Team
|Affiliation||Chinese Acad Sci, Inst Proc Engn, POB 353, Beijing 100190, Peoples R China|
Hou, Chaofeng,Xu, Ji,Ge, Wei,et al. Molecular dynamics simulation overcoming the finite size effects of thermal conductivity of bulk silicon and silicon nanowires[J]. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING,2016,24(4):45005.
Hou, Chaofeng,Xu, Ji,Ge, Wei,&Li, Jinghai.(2016).Molecular dynamics simulation overcoming the finite size effects of thermal conductivity of bulk silicon and silicon nanowires.MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING,24(4),45005.
Hou, Chaofeng,et al."Molecular dynamics simulation overcoming the finite size effects of thermal conductivity of bulk silicon and silicon nanowires".MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING 24.4(2016):45005.
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